(2S,3S)-2-hydroxy-N-[(S)-[(2S,4R,6R)-4-hydroxy-6-[(2R)-2-hydroxybutyl]-5,5-dimethyloxan-2-yl]-methoxymethyl]-3-methoxy-5-methylhex-5-enamide

C21H39NO7 — CID 118547478

IUPAC(2S,3S)-2-hydroxy-N-[(S)-[(2S,4R,6R)-4-hydroxy-6-[(2R)-2-hydroxybutyl]-5,5-dimethyloxan-2-yl]-methoxymethyl]-3-methoxy-5-methylhex-5-enamide
SMILESC=C(C)C[C@H](OC)[C@H](O)C(=O)N[C@@H](OC)[C@@H]1C[C@@H](O)C(C)(C)[C@@H](C[C@H](O)CC)O1
InChIInChI=1S/C21H39NO7/c1-8-13(23)10-17-21(4,5)16(24)11-15(29-17)20(28-7)22-19(26)18(25)14(27-6)9-12(2)3/h13-18,20,23-25H,2,8-11H2,1,3-7H3,(H,22,26)/t13-,14+,15+,16-,17-,18+,20+/m1/s1
InChIKeyLLDLXIDYXCPVTK-LOYNAMIBSA-N
MW417.54 g/mol
LogP1.12
Rot. Bonds11

About (2S,3S)-2-hydroxy-N-[(S)-[(2S,4R,6R)-4-hydroxy-6-[(2R)-2-hydroxybutyl]-5,5-dimethyloxan-2-yl]-methoxymethyl]-3-methoxy-5-methylhex-5-enamide

(2S,3S)-2-hydroxy-N-[(S)-[(2S,4R,6R)-4-hydroxy-6-[(2R)-2-hydroxybutyl]-5,5-dimethyloxan-2-yl]-methoxymethyl]-3-methoxy-5-methylhex-5-enamide (PubChem CID 118547478) has the molecular formula C21H39NO7 and a molecular weight of 417.54 g/mol. Its IUPAC name is (2S,3S)-2-hydroxy-N-[(S)-[(2S,4R,6R)-4-hydroxy-6-[(2R)-2-hydroxybutyl]-5,5-dimethyloxan-2-yl]-methoxymethyl]-3-methoxy-5-methylhex-5-enamide.

Molecular Properties

Compound Name(2S,3S)-2-hydroxy-N-[(S)-[(2S,4R,6R)-4-hydroxy-6-[(2R)-2-hydroxybutyl]-5,5-dimethyloxan-2-yl]-methoxymethyl]-3-methoxy-5-methylhex-5-enamide
PubChem CID118547478
Molecular FormulaC21H39NO7
Molecular Weight417.54 g/mol
Exact Mass417.27
IUPAC Name(2S,3S)-2-hydroxy-N-[(S)-[(2S,4R,6R)-4-hydroxy-6-[(2R)-2-hydroxybutyl]-5,5-dimethyloxan-2-yl]-methoxymethyl]-3-methoxy-5-methylhex-5-enamide
SMILESC=C(C)C[C@H](OC)[C@H](O)C(=O)N[C@@H](OC)[C@@H]1C[C@@H](O)C(C)(C)[C@@H](C[C@H](O)CC)O1
InChIInChI=1S/C21H39NO7/c1-8-13(23)10-17-21(4,5)16(24)11-15(29-17)20(28-7)22-19(26)18(25)14(27-6)9-12(2)3/h13-18,20,23-25H,2,8-11H2,1,3-7H3,(H,22,26)/t13-,14+,15+,16-,17-,18+,20+/m1/s1
InChIKeyLLDLXIDYXCPVTK-LOYNAMIBSA-N
XLogP1.12
TPSA117.48 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.54
LogP ≤ 51.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-hydroxy-N-[(S)-[(2S,4R,6R)-4-hydroxy-6-[(2R)-2-hydroxybutyl]-5,5-dimethyloxan-2-yl]-methoxymethyl]-3-methoxy-5-methylhex-5-enamide?
The IUPAC name of (2S,3S)-2-hydroxy-N-[(S)-[(2S,4R,6R)-4-hydroxy-6-[(2R)-2-hydroxybutyl]-5,5-dimethyloxan-2-yl]-methoxymethyl]-3-methoxy-5-methylhex-5-enamide (CID 118547478) is (2S,3S)-2-hydroxy-N-[(S)-[(2S,4R,6R)-4-hydroxy-6-[(2R)-2-hydroxybutyl]-5,5-dimethyloxan-2-yl]-methoxymethyl]-3-methoxy-5-methylhex-5-enamide.
What is the SMILES notation for (2S,3S)-2-hydroxy-N-[(S)-[(2S,4R,6R)-4-hydroxy-6-[(2R)-2-hydroxybutyl]-5,5-dimethyloxan-2-yl]-methoxymethyl]-3-methoxy-5-methylhex-5-enamide?
The canonical SMILES for (2S,3S)-2-hydroxy-N-[(S)-[(2S,4R,6R)-4-hydroxy-6-[(2R)-2-hydroxybutyl]-5,5-dimethyloxan-2-yl]-methoxymethyl]-3-methoxy-5-methylhex-5-enamide is C=C(C)C[C@H](OC)[C@H](O)C(=O)N[C@@H](OC)[C@@H]1C[C@@H](O)C(C)(C)[C@@H](C[C@H](O)CC)O1.
What is the InChIKey of (2S,3S)-2-hydroxy-N-[(S)-[(2S,4R,6R)-4-hydroxy-6-[(2R)-2-hydroxybutyl]-5,5-dimethyloxan-2-yl]-methoxymethyl]-3-methoxy-5-methylhex-5-enamide?
The InChIKey is LLDLXIDYXCPVTK-LOYNAMIBSA-N. The full InChI is InChI=1S/C21H39NO7/c1-8-13(23)10-17-21(4,5)16(24)11-15(29-17)20(28-7)22-19(26)18(25)14(27-6)9-12(2)3/h13-18,20,23-25H,2,8-11H2,1,3-7H3,(H,22,26)/t13-,14+,15+,16-,17-,18+,20+/m1/s1.
What are the key properties of (2S,3S)-2-hydroxy-N-[(S)-[(2S,4R,6R)-4-hydroxy-6-[(2R)-2-hydroxybutyl]-5,5-dimethyloxan-2-yl]-methoxymethyl]-3-methoxy-5-methylhex-5-enamide?
(2S,3S)-2-hydroxy-N-[(S)-[(2S,4R,6R)-4-hydroxy-6-[(2R)-2-hydroxybutyl]-5,5-dimethyloxan-2-yl]-methoxymethyl]-3-methoxy-5-methylhex-5-enamide has a molecular weight of 417.54 g/mol, XLogP of 1.12, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-hydroxy-N-[(S)-[(2S,4R,6R)-4-hydroxy-6-[(2R)-2-hydroxybutyl]-5,5-dimethyloxan-2-yl]-methoxymethyl]-3-methoxy-5-methylhex-5-enamide is sourced from PubChem (CID 118547478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).